CAS RN: 6397-02-0
Acid Blue 129
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS6397-02-0
- Purity/Analytical Methods: >99.0%
6397-02-0 / sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate
Basic Information
CAS
6397-02-0
Multi CAS
Yes
Molecular Formula
C23H19N2NAO5S
Molecular Weight
458.500000
Exact Mass
458.091237
InChI
InChI=1S/C23H20N2O5S.Na/c1-11-8-12(2)21(13(3)9-11)25-16-10-17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27;/h4-10,25H,24H2,1-3H3,(H,28,29,30);/q;+1/p-1
InChIKey
RRETZLLHOMHNNB-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
116.06
TPSA
129.39
LogP / Solubility
WLOGP
0.62
MLOGP
0.58
XLogP3
0.62
Consensus LogP
0.61
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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